IFETROBAN SODIUM

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: Salt
UNII: 48IJA0E92C
Parent Compound: IFETROBAN

Structure
InChI Key WOHSQDNIXPEQAE-QBKVZTCDSA-M
Smile CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)[O-])n1.[Na+]
InChI
InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20-,21+,23-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H31N2NaO5
Molecular Weight 462.52
AlogP 4.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 101.66
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cardiovascular Diseases 2 D002318 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL3301674
FDA SRS 48IJA0E92C
PubChem 23663994
SureChEMBL SCHEMBL3253650
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